2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C14H17ClN4O2S — CID 51108351

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(COc2ccccc2Cl)n1C)C(N)=O
InChIInChI=1S/C14H17ClN4O2S/c1-3-11(13(16)20)22-14-18-17-12(19(14)2)8-21-10-7-5-4-6-9(10)15/h4-7,11H,3,8H2,1-2H3,(H2,16,20)
InChIKeyUVLAJKDLHHZYGF-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.40
Rot. Bonds7

About 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 51108351) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID51108351
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(COc2ccccc2Cl)n1C)C(N)=O
InChIInChI=1S/C14H17ClN4O2S/c1-3-11(13(16)20)22-14-18-17-12(19(14)2)8-21-10-7-5-4-6-9(10)15/h4-7,11H,3,8H2,1-2H3,(H2,16,20)
InChIKeyUVLAJKDLHHZYGF-UHFFFAOYSA-N
XLogP2.40
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 33162108
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55400017
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514097
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3192352
methyl 5-[2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42985560
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 33161653
1-(4-chlorophenoxy)-3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573828
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7427274
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7626054

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 51108351) is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(COc2ccccc2Cl)n1C)C(N)=O.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is UVLAJKDLHHZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-3-11(13(16)20)22-14-18-17-12(19(14)2)8-21-10-7-5-4-6-9(10)15/h4-7,11H,3,8H2,1-2H3,(H2,16,20).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 340.84 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 51108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).